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IN SILICO PHARMACOLOGICAL EXPLORATION OF ANTIOXIDANT MOLECULES FOR ANTI-CANCER POTENTIAL

Debjit Das, Akhil Malik, Kumari Neha

Abstract


Lung cancer remains one of the most lethal malignancies worldwide, accounting for 11.4% of newly diagnosed cancers and 18% of cancer-related deaths globally (WHO, 2023). Tobacco smoking is the primary etiological factor, while environmental carcinogens and genetic mutations further contribute to disease development. Current treatments, including surgery, chemotherapy, radiotherapy, targeted therapy, and immunotherapy, provide limited survival benefits, highlighting the urgent need for safer and more effective therapeutic strategies. Oxidative stress plays a crucial role in lung carcinogenesis by inducing DNA damage and dysregulating cellular signaling, making antioxidant-based therapies a promising avenue. This study investigates coumarin derivatives, naturally occurring benzopyrone compounds with documented antioxidant and anticancer properties, as potential inhibitors of lung cancer-associated proteins 1M17 and 8DC4. Eleven antioxidant molecules were selected based on literature evidence and chemically prepared using ChemDraw 16 and OpenBabel. Molecular docking was performed using AutoDock Vina, while ADME properties and pharmacokinetics were predicted via SwissADME, and toxicity was assessed with ProTox-III.

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References


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Revvity Signals Software, Inc. – The Company That Develops And Distributes Chemdraw (Based On Its Current Ownership).


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